Li2Cr2FeO6
Li2Cr2FeO6 is a metastable semiconducting oxide composed of lithium, chromium, iron, and oxygen.
About Li2Cr2FeO6
Li2Cr2FeO6 is a complex oxide compound characterized by its semiconducting electronic nature. As a metastable material, it represents a specific configuration of lithium, chromium, iron, and oxygen that exists in a delicate energy landscape, making it a subject of interest for structural studies in materials science.
Its existence across multiple reported structures suggests a rich phase space that researchers are actively exploring. Understanding the stability and electronic behavior of this compound provides insights into how transition metal oxides can be tuned for specialized functional applications.
Key Properties
Cross-validated computational properties for Li2Cr2FeO6, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for Li2Cr2FeO6, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.00 | 0.0958 | -7.653 | 4.05 |
| Cmce (No. 64) | orthorhombic | 0.33 | 0.1390 | -7.610 | 3.96 |
| Cmce (No. 64) | — | — | — | — | — |
| Cmce (No. 64) | Orthorhombic | — | — | — | 4.31 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 4.13 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 3.96 |
Applications
Where Li2Cr2FeO6 is used.
Frequently Asked Questions
Common questions about Li2Cr2FeO6, answered from cross-validated data.
What is Li2Cr2FeO6?
Li2Cr2FeO6 is a metastable semiconducting oxide composed of lithium, chromium, iron, and oxygen.
What is Li2Cr2FeO6 used for?
What is the band gap of Li2Cr2FeO6?
Is Li2Cr2FeO6 a metal, semiconductor, or insulator?
Is Li2Cr2FeO6 thermodynamically stable?
What is the crystal structure of Li2Cr2FeO6?
What is the density of Li2Cr2FeO6?
How many polymorphs of Li2Cr2FeO6 are known?
What elements does Li2Cr2FeO6 contain?
Where does the data for Li2Cr2FeO6 come from?
How It Compares
As a unique transition metal oxide, Li2Cr2FeO6 occupies a distinct position within the broader landscape of lithium-based functional materials. Unlike more common, highly stable battery cathode materials, its metastable nature offers a different pathway for investigating ion mobility and electronic transport phenomena in complex oxide systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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